MMsINC Database Search


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MMsINC code: MMs02376579

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(C(=O)c1n(cc([N+](=O)[O-])c1)Cc1ccccc1)CC

InChI:

InChI=1/C14H14N2O4/c1-2-20-14(17)13-8-12(16(18)19)10-15(13)9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7992 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -3.1421	SlogP: 2.8877	Reactive groups: 0

Topological Properties
Globularity: 0.0969003	Sterimol/B1: 1.97662	Sterimol/B2: 3.47329	Sterimol/B3: 3.80037
Sterimol/B4: 9.18756	Sterimol/L: 13.3824

Surface and Volume Properties
Accessible surface: 503.023	Positive charged surface: 267.563	Negative charged surface: 235.46	Volume: 255.5
Hydrophobic surface: 339.326	Hydrophilic surface: 163.697

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.